PrH3PdSO7
Alexandria ALEXAlex-ID: agm006333585 · Space group: Pnma (#62)
Basic Information
Formula
PrH3PdSO7
Alex-ID
agm006333585
Elements
5
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
593.11
ų
Cell a
6.9797
Å
Cell b
7.9497
Å
Cell c
10.6894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PrH3PdSO7
Pr
4.00 · 7.7%
H
12.00 · 23.1%
Pd
4.00 · 7.7%
S
4.00 · 7.7%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0525
eV/atom
Formation energy
-2.0012
eV/atom
Corrected total energy
-338.1856
eV
Raw total energy
-315.8676
eV
Electronic Structure
Indirect band gap
1.0621
eV
Direct band gap
1.0621
eV
DOS at Fermi level
-0.0378
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD3E7_2_spg62
Decomposition
PrHSO5 PdO H2O
Computed at
2025-02-26 16:26:47
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006333585).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006333585
data_agm006333585
_cell_length_a 6.97972
_cell_length_b 7.94966
_cell_length_c 10.68936
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 593.11460
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr1 Pr 0.25000 0.78817 0.30603 1.00000
Pr2 Pr 0.25000 0.28817 0.19397 1.00000
Pr3 Pr 0.75000 0.21183 0.69397 1.00000
Pr4 Pr 0.75000 0.71183 0.80603 1.00000
H1 H 0.25000 0.72396 0.58164 1.00000
H2 H 0.25000 0.22396 0.91836 1.00000
H3 H 0.75000 0.27604 0.41836 1.00000
H4 H 0.75000 0.77604 0.08164 1.00000
H5 H 0.93755 0.53096 0.26781 1.00000
H6 H 0.56245 0.03096 0.23219 1.00000
H7 H 0.43755 0.46904 0.73219 1.00000
H8 H 0.06245 0.96904 0.76781 1.00000
H9 H 0.06245 0.46904 0.73219 1.00000
H10 H 0.43755 0.96904 0.76781 1.00000
H11 H 0.56245 0.53096 0.26781 1.00000
H12 H 0.93755 0.03096 0.23219 1.00000
Pd1 Pd 0.00000 0.50000 0.50000 1.00000
Pd2 Pd 0.50000 0.00000 0.00000 1.00000
Pd3 Pd 0.50000 0.50000 0.50000 1.00000
Pd4 Pd 0.00000 0.00000 0.00000 1.00000
S1 S 0.25000 0.08307 0.57398 1.00000
S2 S 0.25000 0.58307 0.92602 1.00000
S3 S 0.75000 0.91693 0.42602 1.00000
S4 S 0.75000 0.41693 0.07398 1.00000
O1 O 0.25000 0.04833 0.43629 1.00000
O2 O 0.25000 0.54833 0.06371 1.00000
O3 O 0.75000 0.95167 0.56371 1.00000
O4 O 0.75000 0.45167 0.93629 1.00000
O5 O 0.25000 0.92201 0.64815 1.00000
O6 O 0.25000 0.42201 0.85185 1.00000
O7 O 0.75000 0.07799 0.35185 1.00000
O8 O 0.75000 0.57799 0.14815 1.00000
O9 O 0.92270 0.81885 0.39337 1.00000
O10 O 0.57730 0.31885 0.10663 1.00000
O11 O 0.42270 0.18115 0.60663 1.00000
O12 O 0.07730 0.68115 0.89337 1.00000
O13 O 0.07730 0.18115 0.60663 1.00000
O14 O 0.42270 0.68115 0.89337 1.00000
O15 O 0.57730 0.81885 0.39337 1.00000
O16 O 0.92270 0.31885 0.10663 1.00000
O17 O 0.25000 0.63720 0.51412 1.00000
O18 O 0.25000 0.13720 0.98588 1.00000
O19 O 0.75000 0.36280 0.48588 1.00000
O20 O 0.75000 0.86280 0.01412 1.00000
O21 O 0.05972 0.50750 0.31111 1.00000
O22 O 0.44028 0.00750 0.18889 1.00000
O23 O 0.55972 0.49250 0.68889 1.00000
O24 O 0.94028 0.99250 0.81111 1.00000
O25 O 0.94028 0.49250 0.68889 1.00000
O26 O 0.55972 0.99250 0.81111 1.00000
O27 O 0.44028 0.50750 0.31111 1.00000
O28 O 0.05972 0.00750 0.18889 1.00000
